61361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 12 13 13 14 3 9 9 4 5 15 6 16 17 7 10 8 18 19 9 11 12 20 21 13 22 14 23 24 25 26 14 27 28 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 3 1 4 5 15 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 -0.3884 1.2381 -0.506 -1.6158 0.8444 -2.9877 1.6399 -4.1049 0.8586 1.3579 2.9601 -5.4726 2.6902 3.4861 -0.7066 -1.4504 -1.6135 -3.0161 -3.1592 -3.9534 -4.0773 0.7484 3.5702 -5.6685 -5.5454 -6.2563 3.1161 4.5194 1.3796 2.8718 -0.051 -0.6002 -0.5398 -0.089 0.5244 -0.6713 1.7484 -1.8248 0.3733 -0.191 -2.0115 -0.9189 -0.209 -0.3089 -1.6968 1.0057 -0.3612 -0.3832 -1.7663 -2.6709 1.2194 -0.4933 0.8997 -0.6185 -3.0113 -1.0837 -0.4637 0.2307 -0.6886 0.1902 -0.3326 -0.2516 0.0435 0.614 -0.0332 -0.3454 0.4258 0.1555 0.0359 0.4195 -1.7541 1.2359 0.1563 -0.1937 -1.3003 1.6607 0.5716 -0.6441 0.7206 -0.8782 0.2146 0.7886 0.0348 0.7125 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000EFB100000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.4985 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.387 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18413951684956621934 11471102 20 18410290328632054087 12032990 46 18338235951451063678 12251169 10 18343020012574653759 12346645 6 18341333382869428156 13140716 1 18122898991526766544 13922767 16 18410293618877663619 14115302 16 17095816468028142219 14251717 144 18411136944022289927 14252887 29 18272092651881265518 15442244 35 18340773628878272153 15501101 241 18333449871734750325 16945 1 18339629135936484500 20559304 39 18341900705210586321 20645477 70 18408320017007379799 20871998 22 18270404862883049334 21501925 9 18411135818719408603 2748010 2 18196918990698305084 4047638 21 11024105451603461087 42 15 18335143081535530043 4990 188 11746938663832609499 54173680 148 17690560780373094566 7364860 26 18340207500174362916 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 276.37 7.6 2.09 0.73 11.98 1.03 0 -2.54 -1.55 -1.89 -0.02 0.06 -0.04 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 583.781 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 157.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 9 4 7 10 3 8 11 1 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.43 10 -0.15 11 -0.15 13 -0.15 14 -0.15 2 -0.57 22 0.15 23 0.15 27 0.15 28 0.15 3 0.42 5 -0.14 7 0.09 9 0.63 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 12 hydrophobe 1 2 acceptor 5 1 3 5 7 9 rings 6 5 7 10 11 13 14 rings 14 1 0 1 0 0 0 0 1 1